Nobody can help you with this information.

You have to tell us exactly what you have done. List explicitly the commands you have used to get the DOS.


Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout:
Dear all,
I am facing a problem in GGA+U calculation as I am using it for the
first time in w2k . The GGA+U DOS results are seems strange . The
results are quite different from the PWSCF DOS while the GGA results are
very similar in both PWSCF and W2K calculation. I am not  sure whether
I have done it correctly or not. Any help would be highly appreciated .
Here I am attaching the following files
case.inorb, case.indm,case.outputorbup,case.outputorbdn.




Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research, Bhopal




_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to